tetrasodium;[2-[1-(4-methylpent-3-enyl)triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane

C10H15N3Na4O6P2 — CID 127034117

IUPACtetrasodium;[2-[1-(4-methylpent-3-enyl)triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
SMILESCC(C)=CCCn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C10H19N3O6P2.4Na/c1-8(2)4-3-5-13-7-9(11-12-13)6-10(20(14,15)16)21(17,18)19;;;;/h4,7,10H,3,5-6H2,1-2H3,(H2,14,15,16)(H2,17,18,19);;;;/q;4*+1/p-4
InChIKeyGMGHLFNVYBEISV-UHFFFAOYSA-J
MW427.15 g/mol
LogP-13.65
Rot. Bonds7

About tetrasodium;[2-[1-(4-methylpent-3-enyl)triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane

tetrasodium;[2-[1-(4-methylpent-3-enyl)triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane (PubChem CID 127034117) has the molecular formula C10H15N3Na4O6P2 and a molecular weight of 427.15 g/mol. Its IUPAC name is tetrasodium;[2-[1-(4-methylpent-3-enyl)triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane.

Molecular Properties

Compound Nametetrasodium;[2-[1-(4-methylpent-3-enyl)triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
PubChem CID127034117
Molecular FormulaC10H15N3Na4O6P2
Molecular Weight427.15 g/mol
Exact Mass427.00
IUPAC Nametetrasodium;[2-[1-(4-methylpent-3-enyl)triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
SMILESCC(C)=CCCn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C10H19N3O6P2.4Na/c1-8(2)4-3-5-13-7-9(11-12-13)6-10(20(14,15)16)21(17,18)19;;;;/h4,7,10H,3,5-6H2,1-2H3,(H2,14,15,16)(H2,17,18,19);;;;/q;4*+1/p-4
InChIKeyGMGHLFNVYBEISV-UHFFFAOYSA-J
XLogP-13.65
TPSA157.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.15
LogP ≤ 5-13.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;[2-[1-(4-methylpent-3-enyl)triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane?
The IUPAC name of tetrasodium;[2-[1-(4-methylpent-3-enyl)triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane (CID 127034117) is tetrasodium;[2-[1-(4-methylpent-3-enyl)triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane.
What is the SMILES notation for tetrasodium;[2-[1-(4-methylpent-3-enyl)triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane?
The canonical SMILES for tetrasodium;[2-[1-(4-methylpent-3-enyl)triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane is CC(C)=CCCn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;[2-[1-(4-methylpent-3-enyl)triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane?
The InChIKey is GMGHLFNVYBEISV-UHFFFAOYSA-J. The full InChI is InChI=1S/C10H19N3O6P2.4Na/c1-8(2)4-3-5-13-7-9(11-12-13)6-10(20(14,15)16)21(17,18)19;;;;/h4,7,10H,3,5-6H2,1-2H3,(H2,14,15,16)(H2,17,18,19);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;[2-[1-(4-methylpent-3-enyl)triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane?
tetrasodium;[2-[1-(4-methylpent-3-enyl)triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane has a molecular weight of 427.15 g/mol, XLogP of -13.65, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;[2-[1-(4-methylpent-3-enyl)triazol-4-yl]-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane is sourced from PubChem (CID 127034117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).